N2,N7-Dicyclohexyl-9-(hydroxyimino)-9H-fluorene-2,7-disulfonamide

Introduction

CAS No. :	1083162-61-1	MDL No. :	MFCD30480929
Formula :	C25H31N3O5S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLCFMMIWBSZOIS-UHFFFAOYSA-N
M.W :	517.66	Pubchem ID :	118986699
Synonyms :		Chemical Name :	N2,N7-Dicyclohexyl-9-(hydroxyimino)-9H-fluorene-2,7-disulfonamide

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	134.94
TPSA :	141.69 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	4.87
Log Po/w (WLOGP) :	6.28
Log Po/w (MLOGP) :	2.17
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	3.83

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.98
Solubility :	0.000548 mg/ml ; 0.00000106 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.58
Solubility :	0.0000136 mg/ml ; 0.0000000263 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.27
Solubility :	0.0000276 mg/ml ; 0.0000000533 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.1

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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